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BioLiP

PDB CCD ID: RIU
Number of entries in BioLiP: 2
Chemical formula: C21 H22 Cl N3 O2
InChI: InChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-7-6-16-13-23-14-20(19(16)12-18)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)
InChIKey: XNJZKRXHKUJCAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCOc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OCCN(C)C
OpenEye OEToolkits 2.0.7CN(C)CCOc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
Name:2-(3-chlorophenyl)-N-{6-[2-(dimethylamino)ethoxy]isoquinolin-4-yl}acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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